TY - JOUR
T1 - The microwave spectrum of phenylpropiolic acid
AU - Zhou, Zunwu
AU - Pejlovas, Aaron M.
AU - Lin, Wei
AU - Kukolich, Stephen G.
N1 - Funding Information:
This study is based upon work supported by the National Science Foundation under grant no. CHE-1057796 at the University of Arizona. WL gratefully acknowledges the support from the Welch Foundation # BG-0017 for financial support.
Funding Information:
This study is based upon work supported by the National Science Foundation under grant no. CHE-1057796 at the University of Arizona. WL gratefully acknowledges the support from the Welch Foundation # BG-0017 for financial support.
Publisher Copyright:
© 2018
PY - 2018/9
Y1 - 2018/9
N2 - The microwave spectrum for phenylpropiolic acid was measured in the 4.8–10 GHz frequency range using a Flygare-Balle type pulsed-beam Fourier transform microwave spectrometer. 34 a-type and 11 b-type rotational transitions were measured and assigned for the most abundant isotopologue. Based on the measured transitions, the rotational constants were determined to be A = 3859.823(33) MHz, B = 443.54379(10) MHz, and C = 398.09128(13) MHz. The centrifugal distortion constants were determined to be DJ = 0.00286(66) kHz and DJK = 0.1030(82) kHz. DFT(B3LYP) and MP2 calculations were performed with aug-cc-pVTZ basis set and the calculated rotational constants compare well with experimentally determined values.
AB - The microwave spectrum for phenylpropiolic acid was measured in the 4.8–10 GHz frequency range using a Flygare-Balle type pulsed-beam Fourier transform microwave spectrometer. 34 a-type and 11 b-type rotational transitions were measured and assigned for the most abundant isotopologue. Based on the measured transitions, the rotational constants were determined to be A = 3859.823(33) MHz, B = 443.54379(10) MHz, and C = 398.09128(13) MHz. The centrifugal distortion constants were determined to be DJ = 0.00286(66) kHz and DJK = 0.1030(82) kHz. DFT(B3LYP) and MP2 calculations were performed with aug-cc-pVTZ basis set and the calculated rotational constants compare well with experimentally determined values.
KW - Microwave spectroscopy
KW - Molecular structure calculations
KW - Rotational constants
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U2 - 10.1016/j.jms.2018.06.002
DO - 10.1016/j.jms.2018.06.002
M3 - Article
AN - SCOPUS:85049304968
VL - 351
SP - 1
EP - 3
JO - Journal of Molecular Spectroscopy
JF - Journal of Molecular Spectroscopy
SN - 0022-2852
ER -